Journal
PHYSICAL REVIEW B
Volume 67, Issue 13, Pages -Publisher
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevB.67.134404
Keywords
-
Ask authors/readers for more resources
First-principles electronic structure methods have been used to calculate the ground state, transition temperature, and thermodynamic properties of magnetic excitations in spinel MnO2. The magnetic interactions are mapped onto a Heisenberg model whose exchange interactions are fitted to results of first-principles calculations of different spin configurations. The thermodynamics are calculated using Monte Carlo methods. The Heisenberg model gives an extremely accurate representation of the true first-principles magnetic energies. We find a critical temperature and Weiss constant significantly larger than experimental results and believe the error to come from the local spin density approximation. We predict a new magnetic ground state different from that proposed previously, but consistent with experimental data.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available